3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C38H47N5O5 — CID 59361163

About 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59361163) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59361163
• Molecular Formula: C38H47N5O5
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.36
• IUPAC Name: 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N2CC(C)(C)COC2=O)c1)C(=O)NCC1CC1
• InChI: InChI=1S/C38H47N5O5/c1-25(29-13-9-6-10-14-29)41-35(45)30-18-31(20-33(19-30)43-23-38(3,4)24-48-37(43)47)36(46)42-32(17-27-11-7-5-8-12-27)22-39-26(2)34(44)40-21-28-15-16-28/h5-14,18-20,25-26,28,32,39H,15-17,21-24H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t25-,26+,32+/m1/s1
• InChIKey: PRFGXIYXPGGPGR-IWITZMJESA-N
• XLogP: 5.01
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59361163) is 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N2CC(C)(C)COC2=O)c1)C(=O)NCC1CC1.

What is the InChIKey of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is PRFGXIYXPGGPGR-IWITZMJESA-N. The full InChI is InChI=1S/C38H47N5O5/c1-25(29-13-9-6-10-14-29)41-35(45)30-18-31(20-33(19-30)43-23-38(3,4)24-48-37(43)47)36(46)42-32(17-27-11-7-5-8-12-27)22-39-26(2)34(44)40-21-28-15-16-28/h5-14,18-20,25-26,28,32,39H,15-17,21-24H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t25-,26+,32+/m1/s1.

What are the key properties of 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 653.82 g/mol, XLogP of 5.01, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-(5,5-dimethyl-2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59361163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).